4-dimethylphosphorylbutanoic acid

C6H13O3P — CID 140998654

IUPAC4-dimethylphosphorylbutanoic acid
SMILESCP(C)(=O)CCCC(=O)O
InChIInChI=1S/C6H13O3P/c1-10(2,9)5-3-4-6(7)8/h3-5H2,1-2H3,(H,7,8)
InChIKeyBBZKQGMPZBUQIY-UHFFFAOYSA-N
MW164.14 g/mol
LogP1.47
Rot. Bonds4

About 4-dimethylphosphorylbutanoic acid

4-dimethylphosphorylbutanoic acid (PubChem CID 140998654) has the molecular formula C6H13O3P and a molecular weight of 164.14 g/mol. Its IUPAC name is 4-dimethylphosphorylbutanoic acid.

Molecular Properties

Compound Name4-dimethylphosphorylbutanoic acid
PubChem CID140998654
Molecular FormulaC6H13O3P
Molecular Weight164.14 g/mol
Exact Mass164.06
IUPAC Name4-dimethylphosphorylbutanoic acid
SMILESCP(C)(=O)CCCC(=O)O
InChIInChI=1S/C6H13O3P/c1-10(2,9)5-3-4-6(7)8/h3-5H2,1-2H3,(H,7,8)
InChIKeyBBZKQGMPZBUQIY-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphorylbutanoic acid?
The IUPAC name of 4-dimethylphosphorylbutanoic acid (CID 140998654) is 4-dimethylphosphorylbutanoic acid.
What is the SMILES notation for 4-dimethylphosphorylbutanoic acid?
The canonical SMILES for 4-dimethylphosphorylbutanoic acid is CP(C)(=O)CCCC(=O)O.
What is the InChIKey of 4-dimethylphosphorylbutanoic acid?
The InChIKey is BBZKQGMPZBUQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O3P/c1-10(2,9)5-3-4-6(7)8/h3-5H2,1-2H3,(H,7,8).
What are the key properties of 4-dimethylphosphorylbutanoic acid?
4-dimethylphosphorylbutanoic acid has a molecular weight of 164.14 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphorylbutanoic acid is sourced from PubChem (CID 140998654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).